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COMGENEX-ZINC00325469

 MMsINC code: MMs01123201
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC(C)C)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C18H21N3O2S/c1-14(2)12-21(13-16(22)20-18-19-10-11-24-18)17(23)9-8-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,19,20,22)/b9-8+

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Potential Energy
Epot(MMFF94)=83.9632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -4.12939  SlogP: 3.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795369  Sterimol/B1: 2.824  Sterimol/B2: 3.8119  Sterimol/B3: 4.58388
  Sterimol/B4: 7.25373  Sterimol/L: 18.3734 
 
 Surface and Volume Properties
  Accessible surface: 610.012  Positive charged surface: 359.421  Negative charged surface: 250.591  Volume: 334.375
  Hydrophobic surface: 474.631  Hydrophilic surface: 135.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.